Thermodynamic analysis of steels by incorporating first-principles calculations into the CALPHAD approach

H. Ohtani, N. Hanaya, M. Hasebe

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2 Citations (Scopus)

Abstract

A thermodynamic analysis of the Fe-M-P (M = Nb, Ti) ternary system has been performed by combining first-principles calculations with the CALPHAD approach. Because of the lack of experimental information available, thermodynamic properties of orthorhombic anti-PbCl2-type FeMP were evaluated using the Full Potential Linearized Augmented Plane Wave method, and the estimated values were introduced into a CALPHAD-type thermodynamic analysis. Applying this procedure, the phase diagrams of the Fe-M-P ternary phase diagrams whose contents are uncertain so far were calculated with a high degree of probability. Phase diagrams for high-purity ferritic stainless steels obtained following the same procedure are also presented.

Original languageEnglish
Title of host publicationSupplement to THERMEC 2006, 5th International Conference on PROCESSING and MANUFACTURING OF ADVANCED MATERIALS, THERMEC 2006
PublisherTrans Tech Publications Ltd
Pages2413-2418
Number of pages6
EditionPART 3
ISBN (Print)0878494286, 9780878494286
DOIs
Publication statusPublished - 2007 Jan 1
Externally publishedYes
Event5th International Conference on Processing and Manufacturing of Advanced Materials - THERMEC'2006 - Vancouver, Canada
Duration: 2006 Jul 42006 Jul 8

Publication series

NameMaterials Science Forum
NumberPART 3
Volume539-543
ISSN (Print)0255-5476
ISSN (Electronic)1662-9752

Other

Other5th International Conference on Processing and Manufacturing of Advanced Materials - THERMEC'2006
CountryCanada
CityVancouver
Period06/7/406/7/8

Keywords

  • CALPHAD
  • First-principles calculations
  • Multicomponent system
  • Phosphides
  • Steels

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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